1-[(2S,3'R)-5-(2,4-difluorophenyl)-6'-fluoro-3'-propylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone

C21H19F3N2O2S — CID 143891273

About 1-[(2S,3'R)-5-(2,4-difluorophenyl)-6'-fluoro-3'-propylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone

1-[(2S,3'R)-5-(2,4-difluorophenyl)-6'-fluoro-3'-propylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone (PubChem CID 143891273) has the molecular formula C21H19F3N2O2S and a molecular weight of 420.46 g/mol. Its IUPAC name is 1-[(2S,3'R)-5-(2,4-difluorophenyl)-6'-fluoro-3'-propylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S,3'R)-5-(2,4-difluorophenyl)-6'-fluoro-3'-propylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone
• PubChem CID: 143891273
• Molecular Formula: C21H19F3N2O2S
• Molecular Weight: 420.46 g/mol
• Exact Mass: 420.11
• IUPAC Name: 1-[(2S,3'R)-5-(2,4-difluorophenyl)-6'-fluoro-3'-propylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone
• SMILES: CCC[C@@H]1COc2ccc(F)cc2[C@@]12SC(c1ccc(F)cc1F)=NN2C(C)=O
• InChI: InChI=1S/C21H19F3N2O2S/c1-3-4-13-11-28-19-8-6-14(22)9-17(19)21(13)26(12(2)27)25-20(29-21)16-7-5-15(23)10-18(16)24/h5-10,13H,3-4,11H2,1-2H3/t13-,21+/m1/s1
• InChIKey: PRMZAXLDZAGIRJ-ASSNKEHSSA-N
• XLogP: 5.02
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.46
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3'R)-5-(2,4-difluorophenyl)-6'-fluoro-3'-propylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone?

The IUPAC name of 1-[(2S,3'R)-5-(2,4-difluorophenyl)-6'-fluoro-3'-propylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone (CID 143891273) is 1-[(2S,3'R)-5-(2,4-difluorophenyl)-6'-fluoro-3'-propylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone.

What is the SMILES notation for 1-[(2S,3'R)-5-(2,4-difluorophenyl)-6'-fluoro-3'-propylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone?

The canonical SMILES for 1-[(2S,3'R)-5-(2,4-difluorophenyl)-6'-fluoro-3'-propylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone is CCC[C@@H]1COc2ccc(F)cc2[C@@]12SC(c1ccc(F)cc1F)=NN2C(C)=O.

What is the InChIKey of 1-[(2S,3'R)-5-(2,4-difluorophenyl)-6'-fluoro-3'-propylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone?

The InChIKey is PRMZAXLDZAGIRJ-ASSNKEHSSA-N. The full InChI is InChI=1S/C21H19F3N2O2S/c1-3-4-13-11-28-19-8-6-14(22)9-17(19)21(13)26(12(2)27)25-20(29-21)16-7-5-15(23)10-18(16)24/h5-10,13H,3-4,11H2,1-2H3/t13-,21+/m1/s1.

What are the key properties of 1-[(2S,3'R)-5-(2,4-difluorophenyl)-6'-fluoro-3'-propylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone?

1-[(2S,3'R)-5-(2,4-difluorophenyl)-6'-fluoro-3'-propylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone has a molecular weight of 420.46 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3'R)-5-(2,4-difluorophenyl)-6'-fluoro-3'-propylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]ethanone is sourced from PubChem (CID 143891273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).